3-{1-[3-hydroxy-4-(hydroxymethyl)oxolan-2-yl]-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl}prop-2-enoic acid

• ChemBase编号: 80427
• 分子式: C12H14N2O7
• 平均质量: 298.24876
• 单一同位素质量: 298.0801008
• SMILES: n1(C2OCC(C2O)CO)c(=O)[nH]c(=O)c(c1)/C=C/C(=O)O
• Canonical SMILES: OCC1COC(C1O)n1cc(/C=C/C(=O)O)c(=O)[nH]c1=O
• InChI: InChI=1S/C12H14N2O7/c15-4-7-5-21-11(9(7)18)14-3-6(1-2-8(16)17)10(19)13-12(14)20/h1-3,7,9,11,15,18H,4-5H2,(H,16,17)(H,13,19,20)
• InChIKey: OKZXFIFRXLDNKI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[3-hydroxy-4-(hydroxymethyl)oxolan-2-yl]-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl}prop-2-enoic acid
• IUPAC传统名: 3-{1-[3-hydroxy-4-(hydroxymethyl)oxolan-2-yl]-2,4-dioxo-3H-pyrimidin-5-yl}prop-2-enoic acid
• 别名: 3-{1-[3-hydroxy-4-(hydroxymethyl)tetrahydrofuran-2-yl]-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl}acrylic acid

登记号

• MDL号: MFCD00829807
• PubChem SID: 162067547
• PubChem CID: 5708685

理论计算性质

• Acid pKa: 3.987838
• 质子受体: 7
• 质子供体: 4
• LogD (pH = 5.5): -3.3498144
• LogD (pH = 7.4): -4.997377
• Log P: -1.8286189
• 摩尔折射率: 67.8081 cm^3
• 极化性: 26.076208 Å^3
• 极化表面积: 136.4 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true